Er2GaRe2Os

高熵材料 HEA

MP-ID: mp-3293596 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Er2GaRe2Os

MP-ID

mp-3293596

Elements

Sites

Density

14.8019

g/cm³

Volume

216.94

Å³

Cell a

5.3176

Cell b

5.3418

Cell c

8.8321

α Angle

90.00

β Angle

90.00

γ Angle

120.15

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.02	8.8321	21.0	(0,0,1)
19.22	4.6191	10.3	(1,-1,0)
19.30	4.5982	6.6	(1,0,0)
21.71	4.0931	4.7	(1,-1,1)
21.79	4.0786	1.8	(1,0,1)
28.01	3.1851	2.0	(1,0,2)
30.36	2.9440	2.1	(0,0,3)
33.55	2.6709	21.2	(1,-2,0)
33.71	2.6588	25.0	(2,-1,0)
35.10	2.5566	2.3	(1,-2,1)
36.18	2.4826	62.5	(1,-1,3)
36.23	2.4794	19.6	(1,0,3)
39.00	2.3096	5.7	(2,-2,0)
39.18	2.2991	5.5	(2,0,0)
39.43	2.2854	34.6	(1,-2,2)
39.56	2.2778	100.0	(2,-1,2)
40.37	2.2344	66.1	(2,-2,1)
40.55	2.2250	27.5	(2,0,1)
40.87	2.2080	26.0	(0,0,4)
44.26	2.0466	8.3	(2,-2,2)
44.26	2.0466	8.3	(0,2,2)
44.42	2.0393	11.1	(2,0,2)
45.53	1.9921	13.0	(1,-1,4)
45.57	1.9904	6.0	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.48756

eV/atom

Energy/atom

-40.00424

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.0042

eV/atom

Volume/atom

18.08

Å³

c/a Ratio

1.6609

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

12.6201

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.351%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3568

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkeu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293596

Reference Citation

The crystal structure and related material properties of Er2GaRe2Os were obtained from the Materials Project database (MP-ID: mp-3293596, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Er2GaRe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31762644
_cell_length_b   5.34178693
_cell_length_c   8.83206420
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.15041236
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2GaRe2Os
_chemical_formula_sum   'Er4 Ga2 Re4 Os2'
_cell_volume   216.93868228
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Er  Er0  1  0.67133222  0.33566661  0.06474664  1.0
  Er  Er1  1  0.67133222  0.33566661  0.43525336  1.0
  Er  Er2  1  0.34375627  0.67187914  0.55606548  1.0
  Er  Er3  1  0.34375627  0.67187914  0.94393452  1.0
  Ga  Ga4  1  0.80903731  0.16094197  0.75000000  1.0
  Ga  Ga5  1  0.80903831  0.64809434  0.75000000  1.0
  Re  Re6  1  0.16989429  0.33915082  0.25000000  1.0
  Re  Re7  1  0.16989329  0.83074446  0.25000000  1.0
  Re  Re8  1  0.65524719  0.82762310  0.25000000  1.0
  Re  Re9  1  0.31258137  0.15629018  0.75000000  1.0
  Os  Os10  1  0.02206462  0.01103231  0.99314442  1.0
  Os  Os11  1  0.02206462  0.01103231  0.50685558  1.0

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